[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride

C17H17Cl2N2O3P — CID 173000827

IUPAC[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride
SMILESCl.O=P(O)(O)Cc1ccccc1-[n+]1ccc(-c2ccncc2)cc1.[Cl-]
InChIInChI=1S/C17H15N2O3P.2ClH/c20-23(21,22)13-16-3-1-2-4-17(16)19-11-7-15(8-12-19)14-5-9-18-10-6-14;;/h1-12H,13H2,(H-,20,21,22);2*1H
InChIKeyCTALJABFQVFQOH-UHFFFAOYSA-N
MW399.21 g/mol
LogP0.13
Rot. Bonds4

About [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride

[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride (PubChem CID 173000827) has the molecular formula C17H17Cl2N2O3P and a molecular weight of 399.21 g/mol. Its IUPAC name is [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride.

Molecular Properties

Compound Name[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride
PubChem CID173000827
Molecular FormulaC17H17Cl2N2O3P
Molecular Weight399.21 g/mol
Exact Mass398.04
IUPAC Name[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride
SMILESCl.O=P(O)(O)Cc1ccccc1-[n+]1ccc(-c2ccncc2)cc1.[Cl-]
InChIInChI=1S/C17H15N2O3P.2ClH/c20-23(21,22)13-16-3-1-2-4-17(16)19-11-7-15(8-12-19)14-5-9-18-10-6-14;;/h1-12H,13H2,(H-,20,21,22);2*1H
InChIKeyCTALJABFQVFQOH-UHFFFAOYSA-N
XLogP0.13
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride?
The IUPAC name of [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride (CID 173000827) is [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride.
What is the SMILES notation for [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride?
The canonical SMILES for [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride is Cl.O=P(O)(O)Cc1ccccc1-[n+]1ccc(-c2ccncc2)cc1.[Cl-].
What is the InChIKey of [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride?
The InChIKey is CTALJABFQVFQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O3P.2ClH/c20-23(21,22)13-16-3-1-2-4-17(16)19-11-7-15(8-12-19)14-5-9-18-10-6-14;;/h1-12H,13H2,(H-,20,21,22);2*1H.
What are the key properties of [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride?
[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride has a molecular weight of 399.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methylphosphonic acid;chloride;hydrochloride is sourced from PubChem (CID 173000827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).